USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 220 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -125:sc= 0.091 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 7:sc= 0.346 USER MOD Single : A 4 SER OG : rot 180:sc= -0.0255 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0459 X(o=-0.046,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.044 X(o=-0.044,f=-0.0021) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 17 THR OG1 : rot 35:sc= 0.0107 USER MOD Single : A 18 SER OG : rot 9:sc= 0.468 USER MOD Single : A 19 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0762) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.268 3.461 8.002 1.00 0.00 N ATOM 2 CA CYS A 1 -2.319 4.351 7.282 1.00 0.00 C ATOM 3 C CYS A 1 -2.246 5.704 7.950 1.00 0.00 C ATOM 4 O CYS A 1 -2.731 5.901 9.065 1.00 0.00 O ATOM 5 CB CYS A 1 -2.723 4.443 5.765 1.00 0.00 C ATOM 6 SG CYS A 1 -4.258 5.373 5.369 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.784 2.580 8.268 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.610 3.940 8.859 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.074 3.240 7.383 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.315 3.929 7.327 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.898 4.903 5.221 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.832 3.429 5.381 1.00 0.00 H new ATOM 13 N THR A 2 -1.672 6.695 7.223 1.00 0.00 N ATOM 14 CA THR A 2 -1.821 8.109 7.489 1.00 0.00 C ATOM 15 C THR A 2 -1.895 8.767 6.123 1.00 0.00 C ATOM 16 O THR A 2 -2.685 9.688 5.919 1.00 0.00 O ATOM 17 CB THR A 2 -0.768 8.682 8.454 1.00 0.00 C ATOM 18 OG1 THR A 2 -1.061 10.019 8.856 1.00 0.00 O ATOM 19 CG2 THR A 2 0.681 8.590 7.926 1.00 0.00 C ATOM 0 H THR A 2 -1.079 6.504 6.415 1.00 0.00 H new ATOM 0 HA THR A 2 -2.730 8.320 8.051 1.00 0.00 H new ATOM 0 HB THR A 2 -0.830 8.037 9.331 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.365 10.336 9.468 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.364 9.014 8.662 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.939 7.545 7.751 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.764 9.146 6.992 1.00 0.00 H new ATOM 27 N THR A 3 -1.066 8.287 5.153 1.00 0.00 N ATOM 28 CA THR A 3 -1.000 8.752 3.778 1.00 0.00 C ATOM 29 C THR A 3 -0.810 7.507 2.920 1.00 0.00 C ATOM 30 O THR A 3 -0.929 6.378 3.395 1.00 0.00 O ATOM 31 CB THR A 3 0.092 9.817 3.524 1.00 0.00 C ATOM 32 OG1 THR A 3 1.359 9.449 4.064 1.00 0.00 O ATOM 33 CG2 THR A 3 -0.331 11.173 4.134 1.00 0.00 C ATOM 0 H THR A 3 -0.405 7.533 5.339 1.00 0.00 H new ATOM 0 HA THR A 3 -1.920 9.277 3.521 1.00 0.00 H new ATOM 0 HB THR A 3 0.197 9.897 2.442 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.317 8.530 4.400 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.447 11.914 3.948 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.264 11.503 3.676 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.475 11.060 5.209 1.00 0.00 H new ATOM 41 N SER A 4 -0.476 7.727 1.615 1.00 0.00 N ATOM 42 CA SER A 4 -0.185 6.815 0.512 1.00 0.00 C ATOM 43 C SER A 4 0.980 5.850 0.743 1.00 0.00 C ATOM 44 O SER A 4 0.943 4.716 0.271 1.00 0.00 O ATOM 45 CB SER A 4 0.092 7.678 -0.766 1.00 0.00 C ATOM 46 OG SER A 4 0.144 6.940 -1.985 1.00 0.00 O ATOM 0 H SER A 4 -0.399 8.690 1.288 1.00 0.00 H new ATOM 0 HA SER A 4 -1.058 6.171 0.405 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.685 8.437 -0.850 1.00 0.00 H new ATOM 0 HB3 SER A 4 1.038 8.203 -0.635 1.00 0.00 H new ATOM 0 HG SER A 4 0.319 7.552 -2.731 1.00 0.00 H new ATOM 52 N LYS A 5 2.045 6.307 1.467 1.00 0.00 N ATOM 53 CA LYS A 5 3.341 5.654 1.617 1.00 0.00 C ATOM 54 C LYS A 5 3.443 4.692 2.788 1.00 0.00 C ATOM 55 O LYS A 5 4.534 4.259 3.158 1.00 0.00 O ATOM 56 CB LYS A 5 4.490 6.689 1.644 1.00 0.00 C ATOM 57 CG LYS A 5 4.409 7.679 2.811 1.00 0.00 C ATOM 58 CD LYS A 5 5.453 8.801 2.735 1.00 0.00 C ATOM 59 CE LYS A 5 5.336 9.791 3.902 1.00 0.00 C ATOM 60 NZ LYS A 5 6.355 10.861 3.796 1.00 0.00 N ATOM 0 H LYS A 5 1.999 7.187 1.980 1.00 0.00 H new ATOM 0 HA LYS A 5 3.442 5.029 0.730 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.441 6.159 1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.486 7.246 0.707 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.413 8.121 2.834 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.538 7.136 3.747 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.452 8.364 2.732 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.337 9.338 1.794 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.340 10.233 3.910 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.457 9.261 4.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.254 11.517 4.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.305 10.438 3.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.222 11.380 2.905 1.00 0.00 H new ATOM 74 N GLU A 6 2.274 4.315 3.373 1.00 0.00 N ATOM 75 CA GLU A 6 2.094 3.312 4.413 1.00 0.00 C ATOM 76 C GLU A 6 1.394 2.117 3.786 1.00 0.00 C ATOM 77 O GLU A 6 1.036 1.163 4.477 1.00 0.00 O ATOM 78 CB GLU A 6 1.254 3.843 5.614 1.00 0.00 C ATOM 79 CG GLU A 6 2.029 4.725 6.621 1.00 0.00 C ATOM 80 CD GLU A 6 2.567 6.007 5.990 1.00 0.00 C ATOM 81 OE1 GLU A 6 1.759 6.745 5.366 1.00 0.00 O ATOM 82 OE2 GLU A 6 3.792 6.269 6.127 1.00 0.00 O ATOM 0 H GLU A 6 1.388 4.741 3.101 1.00 0.00 H new ATOM 0 HA GLU A 6 3.072 3.040 4.811 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.414 4.418 5.223 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.836 2.991 6.149 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.373 4.982 7.453 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.859 4.153 7.035 1.00 0.00 H new ATOM 89 N CYS A 7 1.193 2.156 2.438 1.00 0.00 N ATOM 90 CA CYS A 7 0.555 1.134 1.635 1.00 0.00 C ATOM 91 C CYS A 7 1.538 0.640 0.591 1.00 0.00 C ATOM 92 O CYS A 7 1.172 -0.116 -0.306 1.00 0.00 O ATOM 93 CB CYS A 7 -0.730 1.661 0.941 1.00 0.00 C ATOM 94 SG CYS A 7 -1.959 2.306 2.121 1.00 0.00 S ATOM 0 H CYS A 7 1.496 2.952 1.877 1.00 0.00 H new ATOM 0 HA CYS A 7 0.259 0.318 2.294 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.460 2.449 0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.179 0.856 0.360 1.00 0.00 H new ATOM 99 N TRP A 8 2.833 1.055 0.701 1.00 0.00 N ATOM 100 CA TRP A 8 3.925 0.736 -0.211 1.00 0.00 C ATOM 101 C TRP A 8 4.663 -0.510 0.237 1.00 0.00 C ATOM 102 O TRP A 8 5.269 -1.200 -0.578 1.00 0.00 O ATOM 103 CB TRP A 8 4.929 1.906 -0.351 1.00 0.00 C ATOM 104 CG TRP A 8 4.382 3.153 -1.028 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.151 3.431 -1.553 1.00 0.00 C ATOM 106 CD2 TRP A 8 5.177 4.328 -1.225 1.00 0.00 C ATOM 107 NE1 TRP A 8 3.117 4.716 -2.045 1.00 0.00 N ATOM 108 CE2 TRP A 8 4.358 5.286 -1.859 1.00 0.00 C ATOM 109 CE3 TRP A 8 6.491 4.607 -0.892 1.00 0.00 C ATOM 110 CZ2 TRP A 8 4.853 6.548 -2.176 1.00 0.00 C ATOM 111 CZ3 TRP A 8 6.995 5.876 -1.208 1.00 0.00 C ATOM 112 CH2 TRP A 8 6.187 6.833 -1.843 1.00 0.00 C ATOM 0 H TRP A 8 3.138 1.649 1.472 1.00 0.00 H new ATOM 0 HA TRP A 8 3.471 0.557 -1.186 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.285 2.178 0.642 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.794 1.556 -0.915 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.322 2.740 -1.578 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.310 5.169 -2.474 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.110 3.869 -0.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.231 7.284 -2.663 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.017 6.121 -0.960 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.598 7.803 -2.079 1.00 0.00 H new ATOM 123 N SER A 9 4.615 -0.806 1.563 1.00 0.00 N ATOM 124 CA SER A 9 5.249 -1.947 2.194 1.00 0.00 C ATOM 125 C SER A 9 4.186 -2.580 3.073 1.00 0.00 C ATOM 126 O SER A 9 4.345 -2.665 4.290 1.00 0.00 O ATOM 127 CB SER A 9 6.520 -1.512 2.988 1.00 0.00 C ATOM 128 OG SER A 9 7.328 -2.616 3.387 1.00 0.00 O ATOM 0 H SER A 9 4.109 -0.221 2.229 1.00 0.00 H new ATOM 0 HA SER A 9 5.610 -2.672 1.465 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.114 -0.837 2.372 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.216 -0.952 3.872 1.00 0.00 H new ATOM 0 HG SER A 9 8.110 -2.288 3.878 1.00 0.00 H new ATOM 134 N VAL A 10 3.057 -3.029 2.452 1.00 0.00 N ATOM 135 CA VAL A 10 1.886 -3.565 3.132 1.00 0.00 C ATOM 136 C VAL A 10 1.580 -4.938 2.585 1.00 0.00 C ATOM 137 O VAL A 10 1.331 -5.880 3.332 1.00 0.00 O ATOM 138 CB VAL A 10 0.698 -2.593 3.060 1.00 0.00 C ATOM 139 CG1 VAL A 10 -0.050 -2.536 1.706 1.00 0.00 C ATOM 140 CG2 VAL A 10 -0.262 -2.839 4.242 1.00 0.00 C ATOM 0 H VAL A 10 2.954 -3.019 1.437 1.00 0.00 H new ATOM 0 HA VAL A 10 2.095 -3.675 4.196 1.00 0.00 H new ATOM 0 HB VAL A 10 1.136 -1.598 3.141 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.868 -1.818 1.772 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.641 -2.228 0.921 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.451 -3.522 1.470 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.100 -2.145 4.181 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.635 -3.862 4.201 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.270 -2.684 5.181 1.00 0.00 H new ATOM 150 N CYS A 11 1.597 -5.052 1.235 1.00 0.00 N ATOM 151 CA CYS A 11 1.335 -6.243 0.447 1.00 0.00 C ATOM 152 C CYS A 11 2.595 -6.630 -0.300 1.00 0.00 C ATOM 153 O CYS A 11 2.611 -7.609 -1.038 1.00 0.00 O ATOM 154 CB CYS A 11 0.206 -5.987 -0.584 1.00 0.00 C ATOM 155 SG CYS A 11 -1.462 -5.892 0.126 1.00 0.00 S ATOM 0 H CYS A 11 1.811 -4.249 0.643 1.00 0.00 H new ATOM 0 HA CYS A 11 1.024 -7.042 1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.416 -5.055 -1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.225 -6.783 -1.328 1.00 0.00 H new ATOM 160 N GLN A 12 3.683 -5.840 -0.133 1.00 0.00 N ATOM 161 CA GLN A 12 4.996 -5.981 -0.738 1.00 0.00 C ATOM 162 C GLN A 12 5.911 -6.673 0.250 1.00 0.00 C ATOM 163 O GLN A 12 6.802 -7.440 -0.108 1.00 0.00 O ATOM 164 CB GLN A 12 5.497 -4.548 -1.063 1.00 0.00 C ATOM 165 CG GLN A 12 6.726 -4.483 -1.971 1.00 0.00 C ATOM 166 CD GLN A 12 7.492 -3.166 -1.807 1.00 0.00 C ATOM 167 OE1 GLN A 12 7.573 -2.360 -2.741 1.00 0.00 O ATOM 168 NE2 GLN A 12 8.080 -2.962 -0.587 1.00 0.00 N ATOM 0 H GLN A 12 3.644 -5.027 0.481 1.00 0.00 H new ATOM 0 HA GLN A 12 4.971 -6.578 -1.650 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.686 -3.994 -1.535 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.728 -4.039 -0.127 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.389 -5.318 -1.745 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.416 -4.595 -3.010 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.981 -3.660 0.150 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.616 -2.112 -0.415 1.00 0.00 H new ATOM 177 N ARG A 13 5.632 -6.416 1.553 1.00 0.00 N ATOM 178 CA ARG A 13 6.169 -7.041 2.751 1.00 0.00 C ATOM 179 C ARG A 13 5.528 -8.399 3.034 1.00 0.00 C ATOM 180 O ARG A 13 6.158 -9.278 3.619 1.00 0.00 O ATOM 181 CB ARG A 13 5.987 -6.070 3.953 1.00 0.00 C ATOM 182 CG ARG A 13 6.732 -6.409 5.261 1.00 0.00 C ATOM 183 CD ARG A 13 5.881 -7.150 6.306 1.00 0.00 C ATOM 184 NE ARG A 13 6.707 -7.349 7.547 1.00 0.00 N ATOM 185 CZ ARG A 13 6.243 -8.015 8.650 1.00 0.00 C ATOM 186 NH1 ARG A 13 4.984 -8.539 8.673 1.00 0.00 N ATOM 187 NH2 ARG A 13 7.053 -8.155 9.740 1.00 0.00 N ATOM 0 H ARG A 13 4.956 -5.691 1.796 1.00 0.00 H new ATOM 0 HA ARG A 13 7.230 -7.235 2.594 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.302 -5.077 3.634 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.922 -6.009 4.178 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.602 -7.020 5.021 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.103 -5.484 5.703 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.983 -6.577 6.537 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.552 -8.112 5.912 1.00 0.00 H new ATOM 0 HE ARG A 13 7.654 -6.971 7.568 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.374 -8.437 7.862 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.652 -9.033 9.502 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.995 -7.765 9.728 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.716 -8.650 10.566 1.00 0.00 H new ATOM 201 N LEU A 14 4.244 -8.590 2.601 1.00 0.00 N ATOM 202 CA LEU A 14 3.434 -9.791 2.784 1.00 0.00 C ATOM 203 C LEU A 14 3.589 -10.739 1.609 1.00 0.00 C ATOM 204 O LEU A 14 3.823 -11.930 1.810 1.00 0.00 O ATOM 205 CB LEU A 14 1.929 -9.453 3.008 1.00 0.00 C ATOM 206 CG LEU A 14 1.504 -9.357 4.497 1.00 0.00 C ATOM 207 CD1 LEU A 14 2.387 -8.437 5.364 1.00 0.00 C ATOM 208 CD2 LEU A 14 0.017 -8.963 4.602 1.00 0.00 C ATOM 0 H LEU A 14 3.741 -7.863 2.093 1.00 0.00 H new ATOM 0 HA LEU A 14 3.801 -10.285 3.684 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.706 -8.505 2.518 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.322 -10.215 2.519 1.00 0.00 H new ATOM 0 HG LEU A 14 1.653 -10.354 4.912 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.013 -8.433 6.388 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.414 -8.803 5.354 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.359 -7.423 4.964 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.269 -8.899 5.652 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.138 -7.996 4.124 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.595 -9.716 4.104 1.00 0.00 H new ATOM 220 N HIS A 15 3.452 -10.226 0.352 1.00 0.00 N ATOM 221 CA HIS A 15 3.544 -10.995 -0.883 1.00 0.00 C ATOM 222 C HIS A 15 4.930 -10.816 -1.469 1.00 0.00 C ATOM 223 O HIS A 15 5.834 -11.554 -1.076 1.00 0.00 O ATOM 224 CB HIS A 15 2.406 -10.681 -1.888 1.00 0.00 C ATOM 225 CG HIS A 15 1.049 -10.835 -1.246 1.00 0.00 C ATOM 226 ND1 HIS A 15 0.582 -12.025 -0.726 1.00 0.00 N ATOM 227 CD2 HIS A 15 0.075 -9.916 -0.989 1.00 0.00 C ATOM 228 CE1 HIS A 15 -0.636 -11.767 -0.189 1.00 0.00 C ATOM 229 NE2 HIS A 15 -0.985 -10.503 -0.323 1.00 0.00 N ATOM 0 H HIS A 15 3.270 -9.236 0.187 1.00 0.00 H new ATOM 0 HA HIS A 15 3.398 -12.050 -0.650 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.520 -9.664 -2.263 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.482 -11.348 -2.747 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.125 -8.874 -1.267 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.250 -12.513 0.294 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.846 -10.057 -0.006 1.00 0.00 H new ATOM 237 N ASN A 16 5.155 -9.840 -2.396 1.00 0.00 N ATOM 238 CA ASN A 16 6.491 -9.610 -2.920 1.00 0.00 C ATOM 239 C ASN A 16 6.608 -8.237 -3.521 1.00 0.00 C ATOM 240 O ASN A 16 7.490 -7.480 -3.121 1.00 0.00 O ATOM 241 CB ASN A 16 6.976 -10.709 -3.933 1.00 0.00 C ATOM 242 CG ASN A 16 8.503 -10.696 -4.154 1.00 0.00 C ATOM 243 OD1 ASN A 16 9.273 -10.862 -3.200 1.00 0.00 O ATOM 244 ND2 ASN A 16 8.927 -10.499 -5.438 1.00 0.00 N ATOM 0 H ASN A 16 4.434 -9.226 -2.774 1.00 0.00 H new ATOM 0 HA ASN A 16 7.159 -9.680 -2.062 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.676 -11.691 -3.566 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.475 -10.560 -4.889 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.925 -10.483 -5.649 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.246 -10.368 -6.186 1.00 0.00 H new ATOM 251 N THR A 17 5.762 -7.883 -4.524 1.00 0.00 N ATOM 252 CA THR A 17 5.815 -6.596 -5.192 1.00 0.00 C ATOM 253 C THR A 17 4.457 -5.969 -5.038 1.00 0.00 C ATOM 254 O THR A 17 3.448 -6.523 -5.472 1.00 0.00 O ATOM 255 CB THR A 17 6.264 -6.626 -6.655 1.00 0.00 C ATOM 256 OG1 THR A 17 5.573 -7.598 -7.439 1.00 0.00 O ATOM 257 CG2 THR A 17 7.778 -6.922 -6.711 1.00 0.00 C ATOM 0 H THR A 17 5.029 -8.498 -4.878 1.00 0.00 H new ATOM 0 HA THR A 17 6.597 -6.004 -4.717 1.00 0.00 H new ATOM 0 HB THR A 17 6.031 -5.649 -7.079 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.645 -7.666 -7.132 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.106 -6.945 -7.750 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.321 -6.143 -6.176 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.977 -7.887 -6.246 1.00 0.00 H new ATOM 265 N SER A 18 4.449 -4.760 -4.424 1.00 0.00 N ATOM 266 CA SER A 18 3.308 -3.902 -4.266 1.00 0.00 C ATOM 267 C SER A 18 3.704 -2.461 -4.141 1.00 0.00 C ATOM 268 O SER A 18 4.708 -2.100 -3.534 1.00 0.00 O ATOM 269 CB SER A 18 2.263 -4.255 -3.170 1.00 0.00 C ATOM 270 OG SER A 18 1.656 -5.515 -3.418 1.00 0.00 O ATOM 0 H SER A 18 5.294 -4.361 -4.014 1.00 0.00 H new ATOM 0 HA SER A 18 2.776 -4.090 -5.199 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.748 -4.269 -2.194 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.496 -3.481 -3.134 1.00 0.00 H new ATOM 0 HG SER A 18 2.121 -5.963 -4.155 1.00 0.00 H new ATOM 276 N LYS A 19 2.829 -1.605 -4.728 1.00 0.00 N ATOM 277 CA LYS A 19 2.838 -0.166 -4.677 1.00 0.00 C ATOM 278 C LYS A 19 1.391 0.167 -4.425 1.00 0.00 C ATOM 279 O LYS A 19 0.507 -0.410 -5.055 1.00 0.00 O ATOM 280 CB LYS A 19 3.318 0.438 -6.023 1.00 0.00 C ATOM 281 CG LYS A 19 3.448 1.973 -6.068 1.00 0.00 C ATOM 282 CD LYS A 19 4.508 2.535 -5.104 1.00 0.00 C ATOM 283 CE LYS A 19 4.684 4.059 -5.190 1.00 0.00 C ATOM 284 NZ LYS A 19 5.182 4.476 -6.522 1.00 0.00 N ATOM 0 H LYS A 19 2.050 -1.955 -5.285 1.00 0.00 H new ATOM 0 HA LYS A 19 3.514 0.234 -3.921 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.287 0.004 -6.268 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.624 0.129 -6.805 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.697 2.278 -7.085 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.482 2.417 -5.830 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.234 2.268 -4.083 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.465 2.056 -5.313 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.731 4.548 -4.988 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.381 4.389 -4.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.402 5.492 -6.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.042 3.939 -6.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.452 4.290 -7.239 1.00 0.00 H new ATOM 298 N GLY A 20 1.105 1.088 -3.474 1.00 0.00 N ATOM 299 CA GLY A 20 -0.240 1.330 -3.003 1.00 0.00 C ATOM 300 C GLY A 20 -0.502 2.789 -2.848 1.00 0.00 C ATOM 301 O GLY A 20 0.356 3.635 -3.092 1.00 0.00 O ATOM 0 H GLY A 20 1.812 1.671 -3.026 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.956 0.902 -3.704 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.390 0.827 -2.047 1.00 0.00 H new ATOM 305 N TRP A 21 -1.740 3.096 -2.398 1.00 0.00 N ATOM 306 CA TRP A 21 -2.171 4.385 -1.941 1.00 0.00 C ATOM 307 C TRP A 21 -3.231 4.082 -0.919 1.00 0.00 C ATOM 308 O TRP A 21 -3.710 2.954 -0.822 1.00 0.00 O ATOM 309 CB TRP A 21 -2.690 5.320 -3.073 1.00 0.00 C ATOM 310 CG TRP A 21 -3.727 4.743 -4.034 1.00 0.00 C ATOM 311 CD1 TRP A 21 -5.088 4.755 -3.904 1.00 0.00 C ATOM 312 CD2 TRP A 21 -3.445 4.026 -5.252 1.00 0.00 C ATOM 313 NE1 TRP A 21 -5.677 4.078 -4.944 1.00 0.00 N ATOM 314 CE2 TRP A 21 -4.688 3.616 -5.784 1.00 0.00 C ATOM 315 CE3 TRP A 21 -2.251 3.711 -5.895 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -4.755 2.872 -6.955 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -2.319 2.962 -7.078 1.00 0.00 C ATOM 318 CH2 TRP A 21 -3.553 2.547 -7.601 1.00 0.00 C ATOM 0 H TRP A 21 -2.483 2.399 -2.352 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.336 4.951 -1.527 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.118 6.208 -2.608 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.832 5.649 -3.659 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.625 5.230 -3.096 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.679 3.940 -5.073 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.301 4.034 -5.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.705 2.553 -7.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.407 2.700 -7.595 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.578 1.970 -8.513 1.00 0.00 H new ATOM 329 N CYS A 22 -3.628 5.108 -0.126 1.00 0.00 N ATOM 330 CA CYS A 22 -4.620 4.991 0.921 1.00 0.00 C ATOM 331 C CYS A 22 -5.781 5.873 0.526 1.00 0.00 C ATOM 332 O CYS A 22 -5.603 7.065 0.278 1.00 0.00 O ATOM 333 CB CYS A 22 -4.038 5.382 2.307 1.00 0.00 C ATOM 334 SG CYS A 22 -4.943 4.549 3.657 1.00 0.00 S ATOM 0 H CYS A 22 -3.248 6.050 -0.215 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.949 3.957 1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.983 5.112 2.351 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.096 6.463 2.438 1.00 0.00 H new ATOM 339 N ASP A 23 -7.007 5.282 0.454 1.00 0.00 N ATOM 340 CA ASP A 23 -8.234 5.924 0.023 1.00 0.00 C ATOM 341 C ASP A 23 -9.040 6.353 1.234 1.00 0.00 C ATOM 342 O ASP A 23 -8.915 7.492 1.682 1.00 0.00 O ATOM 343 CB ASP A 23 -9.056 4.986 -0.912 1.00 0.00 C ATOM 344 CG ASP A 23 -8.568 5.103 -2.360 1.00 0.00 C ATOM 345 OD1 ASP A 23 -8.506 6.250 -2.880 1.00 0.00 O ATOM 346 OD2 ASP A 23 -8.277 4.043 -2.973 1.00 0.00 O ATOM 0 H ASP A 23 -7.148 4.305 0.710 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.986 6.813 -0.556 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.963 3.954 -0.574 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.113 5.245 -0.857 1.00 0.00 H new ATOM 351 N HIS A 24 -9.911 5.458 1.768 1.00 0.00 N ATOM 352 CA HIS A 24 -10.889 5.787 2.789 1.00 0.00 C ATOM 353 C HIS A 24 -10.951 4.649 3.769 1.00 0.00 C ATOM 354 O HIS A 24 -10.924 4.858 4.981 1.00 0.00 O ATOM 355 CB HIS A 24 -12.305 6.042 2.200 1.00 0.00 C ATOM 356 CG HIS A 24 -12.323 7.189 1.225 1.00 0.00 C ATOM 357 ND1 HIS A 24 -12.162 8.510 1.586 1.00 0.00 N ATOM 358 CD2 HIS A 24 -12.430 7.188 -0.133 1.00 0.00 C ATOM 359 CE1 HIS A 24 -12.182 9.235 0.440 1.00 0.00 C ATOM 360 NE2 HIS A 24 -12.341 8.477 -0.629 1.00 0.00 N ATOM 0 H HIS A 24 -9.938 4.479 1.484 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.575 6.711 3.274 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.656 5.139 1.701 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -13.002 6.248 3.012 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.565 6.304 -0.739 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -12.080 10.310 0.406 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.388 8.775 -1.603 1.00 0.00 H new ATOM 368 N ARG A 25 -11.064 3.400 3.239 1.00 0.00 N ATOM 369 CA ARG A 25 -11.310 2.164 3.954 1.00 0.00 C ATOM 370 C ARG A 25 -10.033 1.509 4.443 1.00 0.00 C ATOM 371 O ARG A 25 -10.036 0.814 5.458 1.00 0.00 O ATOM 372 CB ARG A 25 -12.093 1.156 3.068 1.00 0.00 C ATOM 373 CG ARG A 25 -13.387 1.735 2.459 1.00 0.00 C ATOM 374 CD ARG A 25 -14.447 2.135 3.500 1.00 0.00 C ATOM 375 NE ARG A 25 -15.652 2.705 2.796 1.00 0.00 N ATOM 376 CZ ARG A 25 -16.701 1.953 2.335 1.00 0.00 C ATOM 377 NH1 ARG A 25 -16.725 0.599 2.496 1.00 0.00 N ATOM 378 NH2 ARG A 25 -17.740 2.575 1.704 1.00 0.00 N ATOM 0 H ARG A 25 -10.976 3.245 2.235 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.907 2.432 4.826 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.444 0.815 2.261 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.344 0.280 3.666 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -13.134 2.609 1.859 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -13.818 0.998 1.782 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -14.736 1.267 4.093 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -14.034 2.870 4.191 1.00 0.00 H new ATOM 0 HE ARG A 25 -15.689 3.714 2.654 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -15.953 0.128 2.967 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -17.515 0.058 2.146 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -17.729 3.587 1.581 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -18.527 2.027 1.356 1.00 0.00 H new ATOM 392 N GLY A 26 -8.912 1.717 3.709 1.00 0.00 N ATOM 393 CA GLY A 26 -7.643 1.119 4.041 1.00 0.00 C ATOM 394 C GLY A 26 -6.738 1.323 2.877 1.00 0.00 C ATOM 395 O GLY A 26 -6.900 2.255 2.090 1.00 0.00 O ATOM 0 H GLY A 26 -8.887 2.306 2.877 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.225 1.578 4.937 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.763 0.056 4.253 1.00 0.00 H new ATOM 399 N CYS A 27 -5.744 0.404 2.751 1.00 0.00 N ATOM 400 CA CYS A 27 -4.728 0.358 1.714 1.00 0.00 C ATOM 401 C CYS A 27 -5.213 -0.377 0.482 1.00 0.00 C ATOM 402 O CYS A 27 -6.074 -1.254 0.534 1.00 0.00 O ATOM 403 CB CYS A 27 -3.419 -0.328 2.207 1.00 0.00 C ATOM 404 SG CYS A 27 -2.427 0.724 3.306 1.00 0.00 S ATOM 0 H CYS A 27 -5.642 -0.360 3.419 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.519 1.398 1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.675 -1.249 2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.817 -0.609 1.343 1.00 0.00 H new ATOM 409 N ILE A 28 -4.598 0.013 -0.665 1.00 0.00 N ATOM 410 CA ILE A 28 -4.783 -0.490 -2.006 1.00 0.00 C ATOM 411 C ILE A 28 -3.457 -1.150 -2.308 1.00 0.00 C ATOM 412 O ILE A 28 -2.411 -0.595 -1.984 1.00 0.00 O ATOM 413 CB ILE A 28 -5.097 0.647 -2.987 1.00 0.00 C ATOM 414 CG1 ILE A 28 -6.399 1.390 -2.576 1.00 0.00 C ATOM 415 CG2 ILE A 28 -5.156 0.129 -4.442 1.00 0.00 C ATOM 416 CD1 ILE A 28 -7.699 0.629 -2.845 1.00 0.00 C ATOM 0 H ILE A 28 -3.901 0.757 -0.647 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.625 -1.176 -2.100 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.284 1.372 -2.942 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.346 1.620 -1.512 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.438 2.341 -3.107 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -5.380 0.957 -5.114 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.194 -0.307 -4.712 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -5.935 -0.629 -4.527 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.547 1.233 -2.523 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.785 0.422 -3.912 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.692 -0.310 -2.292 1.00 0.00 H new ATOM 428 N CYS A 29 -3.468 -2.368 -2.911 1.00 0.00 N ATOM 429 CA CYS A 29 -2.288 -3.136 -3.227 1.00 0.00 C ATOM 430 C CYS A 29 -2.324 -3.435 -4.707 1.00 0.00 C ATOM 431 O CYS A 29 -3.211 -4.142 -5.184 1.00 0.00 O ATOM 432 CB CYS A 29 -2.249 -4.461 -2.422 1.00 0.00 C ATOM 433 SG CYS A 29 -2.138 -4.140 -0.636 1.00 0.00 S ATOM 0 H CYS A 29 -4.332 -2.833 -3.188 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.396 -2.568 -2.963 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.144 -5.045 -2.634 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.395 -5.059 -2.741 1.00 0.00 H new ATOM 438 N GLU A 30 -1.322 -2.902 -5.463 1.00 0.00 N ATOM 439 CA GLU A 30 -1.097 -3.137 -6.881 1.00 0.00 C ATOM 440 C GLU A 30 0.177 -3.946 -7.001 1.00 0.00 C ATOM 441 O GLU A 30 0.555 -4.665 -6.080 1.00 0.00 O ATOM 442 CB GLU A 30 -0.997 -1.811 -7.694 1.00 0.00 C ATOM 443 CG GLU A 30 -2.204 -0.867 -7.520 1.00 0.00 C ATOM 444 CD GLU A 30 -3.488 -1.530 -8.018 1.00 0.00 C ATOM 445 OE1 GLU A 30 -3.550 -1.861 -9.233 1.00 0.00 O ATOM 446 OE2 GLU A 30 -4.424 -1.710 -7.195 1.00 0.00 O ATOM 0 H GLU A 30 -0.629 -2.271 -5.062 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.945 -3.677 -7.303 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.092 -1.283 -7.395 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.890 -2.054 -8.751 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.312 -0.598 -6.469 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.030 0.058 -8.070 1.00 0.00 H new ATOM 453 N SER A 31 0.863 -3.836 -8.161 1.00 0.00 N ATOM 454 CA SER A 31 2.174 -4.403 -8.420 1.00 0.00 C ATOM 455 C SER A 31 3.224 -3.295 -8.230 1.00 0.00 C ATOM 456 O SER A 31 2.960 -2.137 -8.654 1.00 0.00 O ATOM 457 CB SER A 31 2.315 -4.941 -9.861 1.00 0.00 C ATOM 458 OG SER A 31 1.400 -6.004 -10.089 1.00 0.00 O ATOM 459 OXT SER A 31 4.317 -3.605 -7.685 1.00 0.00 O ATOM 0 H SER A 31 0.491 -3.327 -8.963 1.00 0.00 H new ATOM 0 HA SER A 31 2.315 -5.236 -7.731 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.133 -4.137 -10.575 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.334 -5.289 -10.027 1.00 0.00 H new ATOM 0 HG SER A 31 1.502 -6.332 -11.007 1.00 0.00 H new